2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 571096
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(=O)C(COc2c(C)cccc2)O)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H23NO5/c1-14-6-3-4-9-19(14)25-13-18(22)20(23)21-11-17(12-21)26-16-8-5-7-15(10-16)24-2/h3-10,17-18,22H,11-13H2,1-2H3
• InChIKey: FIMVAYCKEQEVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(2-methylphenoxy)propan-1-one
• 别名: 1-[3-(3-methoxyphenoxy)-1-azetidinyl]-3-(2-methylphenoxy)-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 12.37851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3438635
• LogD (pH = 7.4): 2.343859
• Log P: 2.3438635
• 摩尔折射率: 96.0168 cm^3
• 极化性: 37.72217 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.12
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7